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Tubercidin
CAS: 69-33-0 | C11H14N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69-33-0
Molecular Formula:
C11H14N4O4
Molecular Mass:
266.26 g/mol
Names and Synonyms:
Tubercidin
7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 7-β-D-ribofuranosyl-
Tubercidin
7H-Pyrrolo[2,3-d]pyrimidine, 4-amino-7-β-D-ribofuranosyl-
7-β-D-Ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Adenosine, 7-deaza-
7-Deazaadenosine
Sparsomycin A
Tubercidine
U 10071
6-Amino-9-D-ribofuranosyl-7-desazapurine
NSC 56408
4-Amino-7-(β-D-ribofuranosyl)pyrrolo[2,3-d]pyrimidine
Antibiotic XK 101-1
N7-Deazaadenosine
Sparsamycin A
NQZ-003
Identifiers:
SMILES:
Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChI:
InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1
Key Properties
Melting Point
247-248 °C (decomp) @ Solvent: Water
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.26 g/mol | CAS Common Chemistry |
| 266.25699999999995 g/mol | RDKit | |
| 266.101504928 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(N2C=CC=3C(=NC=NC32)N)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HDZZVAMISRMYHH-KCGFPETGSA-N | CAS Common Chemistry |
| Melting Point | 247-248 °C (decomp) @ Solvent: Water | CAS Common Chemistry |
| Name | Tubercidin | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 126.65 Ų | RDKit |
| LogP | -1.3750000000000007 | RDKit |
| Molar Refractivity | 64.94980000000002 | RDKit |
